5-(but-3-ynylsulfamoyl)-2-iodobenzoic acid

C11H10INO4S — CID 103962532

IUPAC5-(but-3-ynylsulfamoyl)-2-iodobenzoic acid
SMILESC#CCCNS(=O)(=O)c1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C11H10INO4S/c1-2-3-6-13-18(16,17)8-4-5-10(12)9(7-8)11(14)15/h1,4-5,7,13H,3,6H2,(H,14,15)
InChIKeyWKZGNULQXUABNA-UHFFFAOYSA-N
MW379.18 g/mol
LogP1.29
Rot. Bonds5

About 5-(but-3-ynylsulfamoyl)-2-iodobenzoic acid

5-(but-3-ynylsulfamoyl)-2-iodobenzoic acid (PubChem CID 103962532) has the molecular formula C11H10INO4S and a molecular weight of 379.18 g/mol. Its IUPAC name is 5-(but-3-ynylsulfamoyl)-2-iodobenzoic acid.

Molecular Properties

Compound Name5-(but-3-ynylsulfamoyl)-2-iodobenzoic acid
PubChem CID103962532
Molecular FormulaC11H10INO4S
Molecular Weight379.18 g/mol
Exact Mass378.94
IUPAC Name5-(but-3-ynylsulfamoyl)-2-iodobenzoic acid
SMILESC#CCCNS(=O)(=O)c1ccc(I)c(C(=O)O)c1
InChIInChI=1S/C11H10INO4S/c1-2-3-6-13-18(16,17)8-4-5-10(12)9(7-8)11(14)15/h1,4-5,7,13H,3,6H2,(H,14,15)
InChIKeyWKZGNULQXUABNA-UHFFFAOYSA-N
XLogP1.29
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.18
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(5-hydroxypentylsulfamoyl)-2-iodobenzoic acid
CID 107316572
5-[(5-amino-5-oxopentyl)sulfamoyl]-2-iodobenzoic acid
CID 106234811
5-(3-hydroxybutylsulfamoyl)-2-iodobenzoic acid
CID 113359369
2-bromo-5-(hex-5-ynylsulfamoyl)benzoic acid
CID 106209034
5-(hydroxysulfamoyl)-2-iodobenzoic acid
CID 103962652
2-iodo-5-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 103962275
2-iodo-5-(2-prop-2-enylsulfanylethylsulfamoyl)benzoic acid
CID 106426755
2-iodo-5-(3-propoxypropylsulfamoyl)benzoic acid
CID 103962665
2-iodo-5-(pyridin-4-ylmethylsulfamoyl)benzoic acid
CID 103962241
5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-iodobenzoic acid
CID 106168555
5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]-2-iodobenzoic acid
CID 103962308
2-iodo-5-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]benzoic acid
CID 103962550

Frequently Asked Questions

What is the IUPAC name of 5-(but-3-ynylsulfamoyl)-2-iodobenzoic acid?
The IUPAC name of 5-(but-3-ynylsulfamoyl)-2-iodobenzoic acid (CID 103962532) is 5-(but-3-ynylsulfamoyl)-2-iodobenzoic acid.
What is the SMILES notation for 5-(but-3-ynylsulfamoyl)-2-iodobenzoic acid?
The canonical SMILES for 5-(but-3-ynylsulfamoyl)-2-iodobenzoic acid is C#CCCNS(=O)(=O)c1ccc(I)c(C(=O)O)c1.
What is the InChIKey of 5-(but-3-ynylsulfamoyl)-2-iodobenzoic acid?
The InChIKey is WKZGNULQXUABNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10INO4S/c1-2-3-6-13-18(16,17)8-4-5-10(12)9(7-8)11(14)15/h1,4-5,7,13H,3,6H2,(H,14,15).
What are the key properties of 5-(but-3-ynylsulfamoyl)-2-iodobenzoic acid?
5-(but-3-ynylsulfamoyl)-2-iodobenzoic acid has a molecular weight of 379.18 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(but-3-ynylsulfamoyl)-2-iodobenzoic acid is sourced from PubChem (CID 103962532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).